Analysis of geometric parameters and packing considerations for triphenylboroxine derivatives, with tris(pentafluorophenyl)boroxine as an example
Molecules of the title compound [systematic name: 2,4,6‐(pentafluorophenyl)‐1,3,5,2,4,6‐trioxatriborinane], C18B3F15O3, are located on crystallographic twofold rotation axes which run through the boroxine and one of the pentafluorophenyl rings. The boroxine ring (r.m.s. deviation = 0.027 Å) and the...
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| Veröffentlicht in: | Acta crystallographica. Section C, Crystal structure communications Crystal structure communications, 2012-05, Vol.68 (5), p.o204-o208 |
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| container_title | Acta crystallographica. Section C, Crystal structure communications |
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| creator | Tillmann, Jan Lerner, Hans-Wolfram Sinke, Tanja Bolte, Michael |
| description | Molecules of the title compound [systematic name: 2,4,6‐(pentafluorophenyl)‐1,3,5,2,4,6‐trioxatriborinane], C18B3F15O3, are located on crystallographic twofold rotation axes which run through the boroxine and one of the pentafluorophenyl rings. The boroxine ring (r.m.s. deviation = 0.027 Å) and the pentafluorophenyl rings (r.m.s. deviations = 0.004 and 0.001 Å) are essentially planar. The dihedral angles between the boroxine and the two symmetry‐independent benzene rings are 8.64 (10) and 8.74 (12)°. The two benzene rings are mutually coparallel [dihedral angle = 0.80 (11)°]. The packing shows planes of molecules parallel to (01), with an interplanar spacing of 2.99 Å. Within these planes, all the molecules are oriented in the same direction, whereas in neighbouring planes the direction is inverted. Short B...F contacts of 3.040 (2) and 3.1624 (12) Å occur between planes. The geometric parameters of the boroxine ring in the title compound agree well with those of comparable boroxine structures, while the packing reveals some striking similarities and differences. |
| doi_str_mv | 10.1107/S0108270112016629 |
| format | Article |
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The boroxine ring (r.m.s. deviation = 0.027 Å) and the pentafluorophenyl rings (r.m.s. deviations = 0.004 and 0.001 Å) are essentially planar. The dihedral angles between the boroxine and the two symmetry‐independent benzene rings are 8.64 (10) and 8.74 (12)°. The two benzene rings are mutually coparallel [dihedral angle = 0.80 (11)°]. The packing shows planes of molecules parallel to (01), with an interplanar spacing of 2.99 Å. Within these planes, all the molecules are oriented in the same direction, whereas in neighbouring planes the direction is inverted. Short B...F contacts of 3.040 (2) and 3.1624 (12) Å occur between planes. The geometric parameters of the boroxine ring in the title compound agree well with those of comparable boroxine structures, while the packing reveals some striking similarities and differences.</description><identifier>ISSN: 0108-2701</identifier><identifier>EISSN: 1600-5759</identifier><identifier>DOI: 10.1107/S0108270112016629</identifier><identifier>PMID: 22552311</identifier><language>eng</language><publisher>5 Abbey Square, Chester, Cheshire CH1 2HU, England: International Union of Crystallography</publisher><subject>Benzene ; Crystal structure ; Crystallography ; Derivatives ; Deviation ; Neighbouring ; Planes</subject><ispartof>Acta crystallographica. 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Section C, Crystal structure communications</title><addtitle>Acta Cryst. C</addtitle><description>Molecules of the title compound [systematic name: 2,4,6‐(pentafluorophenyl)‐1,3,5,2,4,6‐trioxatriborinane], C18B3F15O3, are located on crystallographic twofold rotation axes which run through the boroxine and one of the pentafluorophenyl rings. The boroxine ring (r.m.s. deviation = 0.027 Å) and the pentafluorophenyl rings (r.m.s. deviations = 0.004 and 0.001 Å) are essentially planar. The dihedral angles between the boroxine and the two symmetry‐independent benzene rings are 8.64 (10) and 8.74 (12)°. The two benzene rings are mutually coparallel [dihedral angle = 0.80 (11)°]. The packing shows planes of molecules parallel to (01), with an interplanar spacing of 2.99 Å. Within these planes, all the molecules are oriented in the same direction, whereas in neighbouring planes the direction is inverted. Short B...F contacts of 3.040 (2) and 3.1624 (12) Å occur between planes. The geometric parameters of the boroxine ring in the title compound agree well with those of comparable boroxine structures, while the packing reveals some striking similarities and differences.</description><subject>Benzene</subject><subject>Crystal structure</subject><subject>Crystallography</subject><subject>Derivatives</subject><subject>Deviation</subject><subject>Neighbouring</subject><subject>Planes</subject><issn>0108-2701</issn><issn>1600-5759</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2012</creationdate><recordtype>article</recordtype><recordid>eNqFkUFv1DAQhS0EokvhB3BBkbgUiYDHTmLnuFrRgmjhUBDiZDnOpHWbxMFO2t2fwT_Gacoe4NCTx3rfeyPNI-Ql0HcAVLw_p0AlExSAUSgKVj4iKygoTXORl4_JapbTWT8gz0K4opQyxvhTcsBYnjMOsCK_171ud8GGxDXJBboOR29NMmiv44g-JLqv49dc2_4iMa4PtkavRxunpHE-ifhwif2urZx3W9tjEnV7E4kbDG-TWztezkw4GrAfddNOEVsMb_YOPW9JcKu7ocXn5Emj24Av7t9D8v34w7fNx_T068mnzfo0NVkpsrTMuESsjZGUCVYaLlmOtdBMQFZmrNISoDasqMoGy5zlha54pbOqQqTcsIwfkqMld_Du14RhVJ0NBttW9-imoKAQwCVwkA-jsQGQVEge0df_oFdu8vHGdxQtZAF3gbBQxrsQPDZq8LbTfhchNVer_qs2el7dJ09Vh_Xe8bfLCMgFuLUt7h5OVOufm_PPPOPzLdLFasOI271V-2tVCC5y9ePLiTo-EzLjcKZK_gflV7_B</recordid><startdate>201205</startdate><enddate>201205</enddate><creator>Tillmann, Jan</creator><creator>Lerner, Hans-Wolfram</creator><creator>Sinke, Tanja</creator><creator>Bolte, Michael</creator><general>International Union of Crystallography</general><general>Wiley Subscription Services, Inc</general><scope>BSCLL</scope><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7SR</scope><scope>7U5</scope><scope>8BQ</scope><scope>8FD</scope><scope>JG9</scope><scope>L7M</scope><scope>7X8</scope></search><sort><creationdate>201205</creationdate><title>Analysis of geometric parameters and packing considerations for triphenylboroxine derivatives, with tris(pentafluorophenyl)boroxine as an example</title><author>Tillmann, Jan ; Lerner, Hans-Wolfram ; Sinke, Tanja ; Bolte, Michael</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c4974-9438eedcc802729c3825ed7a2714942ba811dc26b9fe95256ab3ba4bbee03c243</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2012</creationdate><topic>Benzene</topic><topic>Crystal structure</topic><topic>Crystallography</topic><topic>Derivatives</topic><topic>Deviation</topic><topic>Neighbouring</topic><topic>Planes</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Tillmann, Jan</creatorcontrib><creatorcontrib>Lerner, Hans-Wolfram</creatorcontrib><creatorcontrib>Sinke, Tanja</creatorcontrib><creatorcontrib>Bolte, Michael</creatorcontrib><collection>Istex</collection><collection>PubMed</collection><collection>CrossRef</collection><collection>Engineered Materials Abstracts</collection><collection>Solid State and Superconductivity Abstracts</collection><collection>METADEX</collection><collection>Technology Research Database</collection><collection>Materials Research Database</collection><collection>Advanced Technologies Database with Aerospace</collection><collection>MEDLINE - Academic</collection><jtitle>Acta crystallographica. Section C, Crystal structure communications</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Tillmann, Jan</au><au>Lerner, Hans-Wolfram</au><au>Sinke, Tanja</au><au>Bolte, Michael</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Analysis of geometric parameters and packing considerations for triphenylboroxine derivatives, with tris(pentafluorophenyl)boroxine as an example</atitle><jtitle>Acta crystallographica. Section C, Crystal structure communications</jtitle><addtitle>Acta Cryst. C</addtitle><date>2012-05</date><risdate>2012</risdate><volume>68</volume><issue>5</issue><spage>o204</spage><epage>o208</epage><pages>o204-o208</pages><issn>0108-2701</issn><eissn>1600-5759</eissn><abstract>Molecules of the title compound [systematic name: 2,4,6‐(pentafluorophenyl)‐1,3,5,2,4,6‐trioxatriborinane], C18B3F15O3, are located on crystallographic twofold rotation axes which run through the boroxine and one of the pentafluorophenyl rings. The boroxine ring (r.m.s. deviation = 0.027 Å) and the pentafluorophenyl rings (r.m.s. deviations = 0.004 and 0.001 Å) are essentially planar. The dihedral angles between the boroxine and the two symmetry‐independent benzene rings are 8.64 (10) and 8.74 (12)°. The two benzene rings are mutually coparallel [dihedral angle = 0.80 (11)°]. The packing shows planes of molecules parallel to (01), with an interplanar spacing of 2.99 Å. Within these planes, all the molecules are oriented in the same direction, whereas in neighbouring planes the direction is inverted. Short B...F contacts of 3.040 (2) and 3.1624 (12) Å occur between planes. The geometric parameters of the boroxine ring in the title compound agree well with those of comparable boroxine structures, while the packing reveals some striking similarities and differences.</abstract><cop>5 Abbey Square, Chester, Cheshire CH1 2HU, England</cop><pub>International Union of Crystallography</pub><pmid>22552311</pmid><doi>10.1107/S0108270112016629</doi></addata></record> |
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| ispartof | Acta crystallographica. Section C, Crystal structure communications, 2012-05, Vol.68 (5), p.o204-o208 |
| issn | 0108-2701 1600-5759 |
| language | eng |
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| source | Wiley Online Library Journals Frontfile Complete; Alma/SFX Local Collection |
| subjects | Benzene Crystal structure Crystallography Derivatives Deviation Neighbouring Planes |
| title | Analysis of geometric parameters and packing considerations for triphenylboroxine derivatives, with tris(pentafluorophenyl)boroxine as an example |
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